A first principle simulation of competitive adsorption of SF 6 decomposition components on nitrogen-doped anatase TiO 2 (101) surface

Abstract Gas insulated switchgear has been widely used in modern electric systems due to its significantly excellent performances such as compact structure and low land occupation as well as the security stability. However, inside defects caused during manufacture process can lead to partial discharge which might develop into serious insulation failure. Online monitoring method on basis of gas sensors is considered a promising way of detecting partial discharge for alarm ahead of time. Research has found that TiO 2 nanotubes sensors show good response to SO 2 , SOF 2 , SO 2 F 2 , the decomposition components as a result of partial discharge. In order to investigate the gas-sensing mechanism of nitrogen-doped TiO 2 prepared via plasma treatment methods to SO 2 , SOF 2 , and SO 2 F 2 , the adsorption structures of both three gas molecules and anatase TiO 2 (101) surface were built, and DFT calculations were then carried out for calculation and analysis of adsorption parameters. Adsorption property comparison of anatase TiO 2 (101) surface after nitrogen doping with Au doping and without doping shows that nitrogen doping can obviously enhance the adsorption energy for SO 2 and SOF 2 adsorption and no charge transfer for SO 2 F 2 adsorption, further explaining the adsorption mechanism and doping influence of different doping elements.

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